The work aims tostudy the effect of three surfactants, sodium dodecyl sulfate (SDS), cetyl pyridinium bromide (CPDB) and OP-10 on the nickel-plating process in electroless plating bath, to improve the unevenness of the PCB electroless nickel plating layer. The thickness change of the nickel plating layer was studied by electroless plating experiment. The effect of surfactants on the corrosion of the electroless nickel plating by electrochemical analysis test. Micro-topography of the nickel plating layer was characterized by scanning electron microscope (SEM). The molecular dynamics calculation was carried out by COMPASS force field in Forcite model to explore the adsorption process of surfactants on the surface of the nickel layer. The results of electroless plating experiments show that adding moderate surfactants can increase the thickness of the nickel-plated layer, and SDS, CPDB and OP-10 can improve the uniformity of the nickel-plated layer. Electrochemical test results demonstrated that the order of the adsorption of the three surfactants on the Cu-Ni layer is SDS>CPDB>OP-10. From the results of scanning electron microscope test, the coating has good flatness, the particle distribution and particle size are uniform after adding surfactant. The order of uniformity:OP-10>CPDB>SDS, which is negatively correlated with the change of plating speed. Molecular dynamics simulation calculation results show that the three surfactants can be spontaneously adsorbed to the surface of nickel, and their temperature fluctuations and energy fluctuations are both stable at 25 ps, and the adsorption is stable. The adsorption energy of OP-10, CPDB and SDS are –3338.61, –3681.28, –4158.18 kJ/mol respectively. Adding surfactants to the electroless nickel plating solution can effectively improve the uniformity of the electroless nickel plating layer and increase the nickel-plating rate. This study provides some theortical basis for the selection of surfactant in electroless nickel plating.