There are many methods to Simulate coal structure that might be beneficial to coal technologies. However; they often, suffer from producing an impractical Structure and a large calculation time and could not be applied, to most Tank coal: Hence; the hybrid inheritance algorithms combined with Elitist strategy (HIA-ES) and Monte Carlo and Elitist Strategy (HIA-MC-ES) are proposed to,simulate the Coal structure. The reported fragment structures of the coal macromolecule are summarized, and the fragment structure is accurately quantified with an adjacency matrix, an atom identification vector, bonding parameters, a bond characteristic index, and a functional group characteristic parameter, respectively : The humic acid (HA) is used to test the effectiveness of two algorithms since HA has the similar fragment structures with coal. With the use of the method of HIA-ES, the numbers of fragment structures is gained. Then, the parameters of the,simulated;structures are obtained with the HIA-MC-ES method. Simulated HA and Shenfu coal structures are highly similar with the reported results; :indicating that the two novel hybrid inheritance algorithms are effective; to simulate e molecular structure for the most rink coat.