With the further property improvement of advanced turbine engines, searching for new candidate ceramics with low thermal conductivity and high thermal expansion coefficient has become one of the key research directions in the fields of thermal barrier coatings. The computer numerical simulation has played a more important role in the property research of advanced coating ceramics and the corresponding coatings. Research progress of computer simulation in ceramic phase structure, its thermophysical properties, mechanical parameters, coating insulation activity, coating effective thermal conductivity and coating thermal stresses was summarized. The research shortcomings of above several aspects were also indicated. In the future, the structure variation with temperature and pressure of doped elements and new ceramics should be considered. In order to increase the computational precision of thermal conductivity, thermal expansion coefficient and every mechanical parameters, a novel mathematic model maybe developed. The calculation of thermal insulation and effective thermal conductivity of coatings should be further systemized and the influence of structure, microstructure material composition and thermal conduction style must be included. New calculation methods need to be developed in order to increase computational accuracy. In the thermal shocking and residual stresses computation, the effect of substrate conditions (including material, size, roughness and temperature), coating structure, interface morphology, coating defects, layer thickness and working environment must be contained, and the simulation results should be compared with that of experiments.