The quantum chemical structure parameters of three kinds of xanthate heterocyclic lubricant additives (2-alkyl xanthate acetylaminopyridine,2-alkyl xanthate acetylaminbenzothiazole,2-alkyl xanthate acetylthiazole) were calculated by the ab initio Hartree-Fock molecular orbital method.The quantitative structure tribo-ability relationships (QSTR) between the tribological properties and the structure parameters of these molecules were studied by the multiple linear regression analysis,and QSTR models of anti-wear and extreme pressure properties with good fitting effect and prediction ability were established.The results indicate that the entropy is the most important factor which affects the anti-wear property of xanthate heterocycles as lubricant additive,and the molecular energy has an important effect on the extreme pressure property.