Abstract：Via the molecular structure analysis of aromatic polynitro compounds, bonds in the molecules were coded by bond parameter method and fitted with mathematics method. The obtained regression model was tested and corresponded to the statistics rules. The results of multiple linear regression show a good correlation between the enthalpy of formation and the bond parameters. Correlation coefficient R=0.994, determination coefficient R²=0.988. And the relative error between the predicted values and literature ones of the enthalpy of aromatic polynitro compounds is mostly within ±10%.