There were some defects such as low research efficiency and unclear mechanism interpretation for traditional experimental trial-and-error method in the field of smart coating research. In order to provide more effective guidance for the structural design of smart coating，computer simulation technology had been widely used. In this paper，three most commonly used computer simulation technologies in the field of smart coating well introduced，namely quantum chemical calculation，molecular dynamics simulation and finite element analysis,and their specific applications in the field of smart coatings were discussed. The advantages and application scope of the three technologies were summarized，and suggestions for the research of smart corrosion-resistant coating，self-healing coating and photo-thermal response coating were proposed. Finally，some problems of computer simulation technology were described and the development direction of its application in the field of smart coating was prospected.