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As a quantitative analysis method independent of empirical parameters, the first - principle theory can significantly reduce the material development period from design to engineering application as well as related cost, thus playing an important role in promoting the research of thermal barrier coatings. In this work, research results on the first - principle theory in recent years in relation with the thermal barrier coating material system design and the interfacial bonding optimization were summarized. Applications of the first principle theory in interfacial bonding work, separation work, electronic structure and bonding situation, etc. were introduced from the aspects of the structure stability, mechanical properties, thermophysical properties and corrosion resistance of thermal barrier coating material. Meanwhile, the mechanisms of interfacial strengthening / weakening by impurities and dopants were revealed. In general, the necessary theoretical knowledge for the further development of thermal barrier coatings was provided.