Abstract: Based on the theory of quantitative structure tribo-ability relationship (QSTR), the three-dimensional (3D) QSTR models about N-containing heterocyclic lubricant additives were built up by using comparative molecular field analysis (CoMFA) or comparative similarity indices analysis (CoMSIA). The results show that the CoMFA_ELECTROSTATIC model and CoMSIA_ELECTROSTATIC model had a good prediction ability with r₂ and q₂ greater than 0.5. The 3D contour map of the models suggested that the electrostatic field of the molecular was the most important factor for the antiwear properties of N-containing heterocyclic derivatives as lubricant additives, and more positive charge or negative charge groups near the corresponding areas would be helpful to improve the antiwear property of the compounds.