The water quality index (WQI) has been used to identify threats to water quality and to support better water resource management. This study combines a machine learning algorithm, WQI, and remote sensing spectral indices (difference index, DI; ratio index, RI; and normalized difference index, NDI) through fractional derivatives methods and in turn establishes a model for estimating and assessing the WQI. The results show that the calculated WQI values range between 56.61 and 2,886.51. We also explore the relationship between reflectance data and the WQI. The number of bands with correlation coefficients passing a significance test at 0.01 first increases and then decreases with a peak appearing after 1.6 orders. WQI and DI as well as RI and NDI correlation coefficients between optimal band combinations of the peak also appear after 1.6 orders with R2 values of 0.92, 0.58 and 0.92. Finally, 22 WQI estimation models were established by POS-SVR to compare the predictive effects of these models. The models based on a spectral index of 1.6 were found to perform much better than the others, with an R2 of 0.92, an RMSE of 58.4, and an RPD of 2.81 and a slope of curve fitting of 0.97.