以固体与分子经验电子理论（EET）和改进的Thomas－Fermi－Dirac（TFD）理论为基础，以合金奥氏体、合金马氏体及其界面为例，给出了相结构因子nA，F，S和界面结合因子ρ，Δρ，σ的计算方法计算了常用合金元素在0．2％C和1．0％C钢中的相结构因子和界面结合因子用相结构因子和界面结合因子阐述了强韧性良好的20CrNi3钢和20Cr2Ni4钢的强韧化机制和耐磨性极高的ZGMn13耐磨钢的耐磨机制，并用相结构因子和界面结合因子预言了一种强韧性更高的Cr－Ni－W－V－0．2％C钢，结果与实际符合良好． Based on the theory of solid and molecular empirical electron (EET) and the improved Thomas-Fermi-Dirac (TFD) theory, taking austenite, martensitic alloy and interface as examples, the phase structure factors nA, F , S and interfacial bonding factors ρ, Δρ, σ, the phase structure factors and interfacial bonding factors of common alloying elements in 0.2% C and 1.0% C steel were calculated by using phase structure factor and interfacial bonding factor The toughening mechanism of 20CrNi3 steel and 20Cr2Ni4 steel with good toughness and the wear resistance mechanism of ZGMn13 wear-resistant steel with high wear resistance were predicted, and the phase structure factor and interfacial bonding factor were used to predict the toughness of Cr- Ni-W-V-0.2% C steel, the result is in good agreement with the actual situation.