AbstractA novel topological index WF is defined by the matrices X, W, and L as WF = XWL. Where L is a column vector expressing the characteristic of vertices in the molecule; X is a row vector expressing the bonding characteristics between adjacent atoms; W is a reciprocal distance matrix. The topological index WF, based on the distance‐related matrix of a molecular graph, is used to code the structural environment of each atom type in a molecular graph. The good QSPR/QSAR models have been obtained for the properties such as standard formation enthalpy of inorganic compounds and methyl halides, retention indices of gas chromatography of multiple bond‐containing hydrocarbons, aqueous solubility, and octanol/water partition of benzene halides. These models indicate that the idea of using multiple matrices to define the modified Wiener index is valid and successful. © 2004 Wiley Periodicals, Inc. J Comput Chem 25: 881–887, 2004