In thermal barrier coatings (TBC), ceramics is covered on the metal matrix as coatings in order to raise its temperature endurance. Today most of the TBCs are of the double-layer-structure of Ni base heat-resistant alloy matrix + the bonding layer of MCrAlY alloy (M = Ni, Co, Ni + Co) + ZrO2. In this paper, the concept of interface conjunction factor (ICF) in the biphase interface of alloys is expanded to coatings. The ICFs of the interface between the ceramics and the bonding layers with various compositions, such as the electron density ρ, the electron density difference△ρ, and the number of atom state group which keeps the electron density continuous s are calculated. From the calculation results, the following estimations can be deduced. When Al content is less than 6 wt% it improves the mechanical properties of the coatings; when the content is 6 wt%—12wt% it will not worsen the properties; when the content is greater than 12 wt% it will have disadvantageous effect. The estimations accord well with the experiment results of the properties and the service time of the coatings. Therefore the concept of ICF has the same important meaning in coatings, and the valence electron structure of the interface can be a possible theoretical guide for the content optimization of TBCs.