Analyzing the disease data from the view of combinatorial features may better characterize the disease phenotype. In this study, a novel method is proposed to construct feature combinations and a classification model (CFC-CM) by mining key feature relationships. CFC-CM iteratively tests for differences in the feature relationship between different groups. To do this, it uses a modified $k$k-top-scoring pair (M-$k$k-TSP) algorithm and then selects the most discriminative feature pairs in the current feature set to infer the combinatorial features and build the classification model. Compared with support vector machines, random forests, least absolute shrinkage and selection operator, elastic net, and M-$k$k-TSP, the superior performance of CFC-CM on nine public gene expression datasets validates its potential for more precise identification of complex diseases. Subsequently, CFC-CM was applied to two metabolomics datasets, it obtained accuracy rates of $88.73\pm 2.06\%$88.73±2.06% and $79.11\pm 2.70\%$79.11±2.70% in distinguishing between hepatocellular carcinoma and hepatic cirrhosis groups and between acute kidney injury (AKI) and non-AKI samples, results superior to those of the other five methods. In summary, the better results of CFC-CM show that in contrast to molecules and combinations constituted by just two features, the combinations inferred by appropriate number of features could better identify the complex diseases.